Summary

IMPPAT Phytochemical identifier: IMPHY005982

Phytochemical name: Plastoquinone A

Synonymous chemical names:
plastoquinone, plastoquinone a, plastoquinone-9

External chemical identifiers:
CID:5375177, ChEBI:28377, ZINC:ZINC000062233699, FDASRS:OAC30J69CN, SureChEMBL:SCHEMBL323746

---

Chemical structure information

SMILES:
C/C(=CCC/C(=C/CC/C(=C/CC/C(=C/CC1=CC(=O)C(=C(C1=O)C)C)/C)/C)/C)/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)C)C)C)C

InChI:
InChI=1S/C53H80O2/c1-40(2)21-13-22-41(3)23-14-24-42(4)25-15-26-43(5)27-16-28-44(6)29-17-30-45(7)31-18-32-46(8)33-19-34-47(9)35-20-36-48(10)37-38-51-39-52(54)49(11)50(12)53(51)55/h21,23,25,27,29,31,33,35,37,39H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3/b41-23+,42-25+,43-27+,44-29+,45-31+,46-33+,47-35+,48-37+

InChIKey:
FKUYMLZIRPABFK-IQSNHBBHSA-N

DeepSMILES:
C/C=CCC/C=C/CC/C=C/CC/C=C/CC=CC=O)C=CC6=O))C))C)))))))/C)))))/C)))))/C)))))/CC/C=C/CC/C=C/CC/C=C/CC/C=C/CCC=CC)C)))))C)))))C)))))C)))))C

Functional groups:
C/C=C(/C)C, CC1=CC(=O)C(C)=C(C)C1=O, CC=C(C)C

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC(=O)C=C1

Scaffold Graph/Node level:
OC1CCC(O)CC1

Scaffold Graph level:
CC1CCC(C)CC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Quinone and hydroquinone lipids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Meroterpenoids

NP Classifier Class: Prenyl quinone meroterpenoids

NP-Likeness score: 0.963

---

Chemical structure download